2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium

C20H14FN2S+ — CID 154615226

IUPAC2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2sc3c(-c4cccc[n+]4C)c(C)ccc3c2cc1F
InChIInChI=1S/C20H14FN2S/c1-12-7-8-13-14-10-15(21)16(22-2)11-18(14)24-20(13)19(12)17-6-4-5-9-23(17)3/h4-11H,1,3H3/q+1
InChIKeyIRONNOGFHPSEPQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP5.54
Rot. Bonds1

About 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium

2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615226) has the molecular formula C20H14FN2S+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
PubChem CID154615226
Molecular FormulaC20H14FN2S+
Molecular Weight333.41 g/mol
Exact Mass333.09
IUPAC Name2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2sc3c(-c4cccc[n+]4C)c(C)ccc3c2cc1F
InChIInChI=1S/C20H14FN2S/c1-12-7-8-13-14-10-15(21)16(22-2)11-18(14)24-20(13)19(12)17-6-4-5-9-23(17)3/h4-11H,1,3H3/q+1
InChIKeyIRONNOGFHPSEPQ-UHFFFAOYSA-N
XLogP5.54
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252001
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-2-carbonitrile
CID 170251986
2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154616221
2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium
CID 166052138
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154615193

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium (CID 154615226) is 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc2sc3c(-c4cccc[n+]4C)c(C)ccc3c2cc1F.
What is the InChIKey of 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
The InChIKey is IRONNOGFHPSEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2S/c1-12-7-8-13-14-10-15(21)16(22-2)11-18(14)24-20(13)19(12)17-6-4-5-9-23(17)3/h4-11H,1,3H3/q+1.
What are the key properties of 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium has a molecular weight of 333.41 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).